2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine

C22H14ClN3O3 — CID 2053817

IUPAC2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine
SMILESO=[N+]([O-])c1ccc(Oc2c(-c3ccccc3)nc(Cl)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H14ClN3O3/c23-22-24-19(15-7-3-1-4-8-15)21(20(25-22)16-9-5-2-6-10-16)29-18-13-11-17(12-14-18)26(27)28/h1-14H
InChIKeyLJYJJNLCFUCYED-UHFFFAOYSA-N
MW403.83 g/mol
LogP6.16
Rot. Bonds5

About 2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine

2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine (PubChem CID 2053817) has the molecular formula C22H14ClN3O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is 2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine
PubChem CID2053817
Molecular FormulaC22H14ClN3O3
Molecular Weight403.83 g/mol
Exact Mass403.07
IUPAC Name2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine
SMILESO=[N+]([O-])c1ccc(Oc2c(-c3ccccc3)nc(Cl)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H14ClN3O3/c23-22-24-19(15-7-3-1-4-8-15)21(20(25-22)16-9-5-2-6-10-16)29-18-13-11-17(12-14-18)26(27)28/h1-14H
InChIKeyLJYJJNLCFUCYED-UHFFFAOYSA-N
XLogP6.16
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.83
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-phenoxy-4,6-diphenylpyrimidine
CID 13327262
6-chloro-2-(4-nitrophenyl)-4-phenylquinazoline
CID 15566178
5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole
CID 127256525
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
isothiocyanic acid;1-nitro-4-phenoxybenzene
CID 87949800
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
azane;nitrobenzene
CID 23197461
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
2,4-dichloro-6-nitroquinazoline
CID 12703366

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine?
The IUPAC name of 2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine (CID 2053817) is 2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine?
The canonical SMILES for 2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine is O=[N+]([O-])c1ccc(Oc2c(-c3ccccc3)nc(Cl)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine?
The InChIKey is LJYJJNLCFUCYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3/c23-22-24-19(15-7-3-1-4-8-15)21(20(25-22)16-9-5-2-6-10-16)29-18-13-11-17(12-14-18)26(27)28/h1-14H.
What are the key properties of 2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine?
2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine has a molecular weight of 403.83 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine is sourced from PubChem (CID 2053817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).